3-chloro-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

C27H27ClF3N3O4 — CID 44524314

IUPAC3-chloro-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1CN1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26ClN3O2.C2HF3O2/c1-31-24-9-8-19(14-21(24)17-29-12-10-27-11-13-29)18-4-3-7-23(16-18)28-25(30)20-5-2-6-22(26)15-20;3-2(4,5)1(6)7/h2-9,14-16,27H,10-13,17H2,1H3,(H,28,30);(H,6,7)
InChIKeyLIWWLQBNKBNIHQ-UHFFFAOYSA-N
MW549.98 g/mol
LogP5.31
Rot. Bonds6

About 3-chloro-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

3-chloro-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524314) has the molecular formula C27H27ClF3N3O4 and a molecular weight of 549.98 g/mol. Its IUPAC name is 3-chloro-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-chloro-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44524314
Molecular FormulaC27H27ClF3N3O4
Molecular Weight549.98 g/mol
Exact Mass549.16
IUPAC Name3-chloro-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1CN1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26ClN3O2.C2HF3O2/c1-31-24-9-8-19(14-21(24)17-29-12-10-27-11-13-29)18-4-3-7-23(16-18)28-25(30)20-5-2-6-22(26)15-20;3-2(4,5)1(6)7/h2-9,14-16,27H,10-13,17H2,1H3,(H,28,30);(H,6,7)
InChIKeyLIWWLQBNKBNIHQ-UHFFFAOYSA-N
XLogP5.31
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.98
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-chloro-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524314) is 3-chloro-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-chloro-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-chloro-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1CN1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-chloro-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is LIWWLQBNKBNIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2.C2HF3O2/c1-31-24-9-8-19(14-21(24)17-29-12-10-27-11-13-29)18-4-3-7-23(16-18)28-25(30)20-5-2-6-22(26)15-20;3-2(4,5)1(6)7/h2-9,14-16,27H,10-13,17H2,1H3,(H,28,30);(H,6,7).
What are the key properties of 3-chloro-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
3-chloro-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 549.98 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).